Growth and characterization of organic 2-methylbenzimidazole 4-Aminobenzoate Single crystal for Opto-electronic device applications

Abstract

A new organic material of 2-Methylbenzimidazole 4-Aminobenzoate (2MIAB) with a size of 5 × 4 × 3 mm3 was grown by solvent evaporation solution growth method. The SCXRD studies reveal that the 2MIAB crystal has a monoclinic crystal structure and belongs to the space group P21/nn number is 4 unit cell parameters are a=7.8319(3) Å, b=20.6465(8) Å, c=9.0432(3) Å, α =90°, β =90.4140°, γ =90°and V =1462.26(9) Å 3. The hkl planes are identified through Powder XRD analysis. The functional groups present in the 2MIAB crystal were determined from FTIR spectral analysis. The UV–Vis spectral analysis of 2MIAB shows a high transmittance range of 99% and a cut-off wavelength of approximately 315 nm. The surface morphology of the 2MIAB compound is examined through FE-SEM analysis. The thermal studies reveal that the grown crystal is stable up to 134 °C. dielectric constant in free space (ϵ0) and dielectric loss (tanδ) of 2MIAB crystal at varying temperatures (313 K, 323 K, 333 K) are recorded with a frequency range of 50 Hz to 5 MHz. The load-dependent hardness of the 2MIAB crystal was analyzed using Vicker’s microhardness test. The optical limiting was performed by Q-switch Nd: YAG laser with a wavelength of 532 nm and intensity of 2.46×1012 W/m2 (pulse rate of 9 ns and energy of 100 μJ ). We employed First-principles density functional theory and ab-initio molecular dynamics simulations to study the electronic and optical properties of the 2MIAB material. We demonstrate that this material is semiconductor in nature, with an energy band gap of 3.26 eV and significant absorption in the UV light range.